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#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/75/9007518.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9007518
loop_
_publ_author_name
'Ferraris, G.'
'Jones, D. W.'
'Yerkess, J.'
_publ_section_title
;
 Determination of hydrogen atom positions in the crystal structure of
 pharmacolite, CaHAsO4(H2O)2, by neutron diffraction
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              349
_journal_page_last               354
_journal_paper_doi               10.1107/S0567740871002206
_journal_volume                  27
_journal_year                    1971
_chemical_compound_source
'Andreasberg, Harz Mts, Lower Saxony, Germany'
_chemical_formula_sum            'As Ca H5 O6'
_chemical_name_mineral           Pharmacolite
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'I -2ya'
_symmetry_space_group_name_H-M   'I 1 a 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.83
_cell_angle_gamma                90
_cell_length_a                   5.9745
_cell_length_b                   15.4340
_cell_length_c                   6.2797
_cell_formula_units_Z            4
_cell_volume                     525.525
_database_code_amcsd             0009386
_exptl_crystal_density_diffrn    2.730
_cod_original_formula_sum        'Ca As O6 H5'
_cod_database_code               9007518
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2+x,-y,z
+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca 0.26050 0.82620 0.00930
As 0.25320 0.32425 -0.01400
O2 0.53400 0.27860 0.09910
O1 0.23910 0.37460 0.22600
O3 0.19410 0.39780 -0.22380
O4 0.02730 0.25030 -0.11770
O5 0.14140 0.92570 0.24350
O6 0.26710 0.94560 0.76850
H1 0.15120 0.33280 0.30090
H2 0.15670 0.98800 0.24660
H3 -0.01960 0.91370 0.24590
H4 0.26430 0.00750 0.78000
H5 0.25360 0.93480 0.62020
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009386
